(E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

C24H20Cl2N4O2S — CID 20998486

About (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

(E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (PubChem CID 20998486) has the molecular formula C24H20Cl2N4O2S and a molecular weight of 499.42 g/mol. Its IUPAC name is (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 20998486
• Molecular Formula: C24H20Cl2N4O2S
• Molecular Weight: 499.42 g/mol
• Exact Mass: 498.07
• IUPAC Name: (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
• SMILES: COc1cccc(/C=N/n2cnnc2SCc2ccccc2Cl)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C24H20Cl2N4O2S/c1-31-22-11-5-8-18(23(22)32-14-17-6-4-9-20(25)12-17)13-28-30-16-27-29-24(30)33-15-19-7-2-3-10-21(19)26/h2-13,16H,14-15H2,1H3/b28-13+
• InChIKey: FBQQVNHJFJXKKV-XODNFHPESA-N
• XLogP: 6.35
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.42
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (CID 20998486) is (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

What is the SMILES notation for (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is COc1cccc(/C=N/n2cnnc2SCc2ccccc2Cl)c1OCc1cccc(Cl)c1.

What is the InChIKey of (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

The InChIKey is FBQQVNHJFJXKKV-XODNFHPESA-N. The full InChI is InChI=1S/C24H20Cl2N4O2S/c1-31-22-11-5-8-18(23(22)32-14-17-6-4-9-20(25)12-17)13-28-30-16-27-29-24(30)33-15-19-7-2-3-10-21(19)26/h2-13,16H,14-15H2,1H3/b28-13+.

What are the key properties of (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

(E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 499.42 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 20998486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).